E-Journal ACS

Anno: 2021Open–Source Multi–GPU–Accelerated QM/MM Simulations with AMBER and QUICK ; 2021, Vol. 61, n. 5, pp. 2109-2115
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free–Energy Calculations ; 2021, Vol. 61, n. 5, pp. 2116-2123
Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation ; 2021, Vol. 61, n. 5, pp. 2131-2146
Predicting Energetics Materials' Crystalline Density from Chemical Structure by Machine Learning ; 2021, Vol. 61, n. 5, pp. 2147-2158
Deep Learning–Based Ligand Design Using Shared Latent Implicit Fingerprints from Collaborative Filtering ; 2021, Vol. 61, n. 5, pp. 2159-2174
Novel Potential Small Molecule–MiRNA–Cancer Associations Prediction Model Based on Fingerprint, Sequence, and Clinical Symptoms ; 2021, Vol. 61, n. 5, pp. 2208-2219
Reliable Model Selection without Reference Values by Utilizing Model Diversity with Prediction Similarity ; 2021, Vol. 61, n. 5, pp. 2220-2230
DeepBSP–a Machine Learning Method for Accurate Prediction of Protein–Ligand Docking Structures ; 2021, Vol. 61, n. 5, pp. 2231-2240
Identification of the Core Chemical Structure in SureChEMBL Patents ; 2021, Vol. 61, n. 5, pp. 2241-2247
Toward an Understanding of Pan–Assay Interference Compounds and Promiscuity: A Structural Perspective on Binding Modes ; 2021, Vol. 61, n. 5, pp. 2248-2262
Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering ; 2021, Vol. 61, n. 5, pp. 2263-2273
GalaxyWater–wKGB: Prediction of Water Positions on Protein Structure Using wKGB Statistical Potential ; 2021, Vol. 61, n. 5, pp. 2283-2293
Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition–Metal 13–Atom Clusters ; 2021, Vol. 61, n. 5, pp. 2294-2301
Impact of DNA Adduct Size, Number, and Relative Position on the Toxicity of Aromatic Amines: A Molecular Dynamics Case Study of ANdG–and APdG–Containing DNA Duplexes ; 2021, Vol. 61, n. 5, pp. 2313-2327
Insights into the Molecular Inhibition of the Oncogenic Channel KV10.1 by Globular Toxins ; 2021, Vol. 61, n. 5, pp. 2328-2340
Solution–State Preorganization of Cyclic β–Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2 ; 2021, Vol. 61, n. 5, pp. 2353-2367
MHCEpitopeEnergy, a Flexible Rosetta–Based Biotherapeutic Deimmunization Platform ; 2021, Vol. 61, n. 5, pp. 2368-2382
Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones ; 2021, Vol. 61, n. 5, pp. 2383-2395
Analysis of Binding Modes of Antigen–Antibody Complexes by Molecular Mechanics Calculation ; 2021, Vol. 61, n. 5, pp. 2396-2406
Coarse–Grained Modeling of Multiple Pathways in Conformational Transitions of Multi–Domain Proteins ; 2021, Vol. 61, n. 5, pp. 2427-2443
Unraveling the Allosteric Communication Mechanisms in T–Cell Receptor–Peptide–Loaded Major Histocompatibility Complex Dynamics Using Molecular Dynamics Simulations: An Approach Based on Dynamic Cross Correlation Maps and Residue Interaction Energy Calculations ; 2021, Vol. 61, n. 5, pp. 2444-2453
Improving the Performance of MM/PBSA in Protein–Protein Interactions via the Screening Electrostatic Energy ; 2021, Vol. 61, n. 5, pp. 2454-2462
Rational Design of Novel Glycomimetic Peptides for E–Selectin Targeting ; 2021, Vol. 61, n. 5, pp. 2463-2474
Pathway–Based Drug Repurposing with DPNetinfer: A Method to Predict Drug–Pathway Associations via Network–Based Approaches ; 2021, Vol. 61, n. 5, pp. 2475-2485
D3DistalMutation: A Database to Explore the Effect of Distal Mutations on Enzyme Activity ; 2021, Vol. 61, n. 5, pp. 2499-2508